7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H25N3OS — CID 667375

IUPAC7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1
InChIInChI=1S/C19H25N3OS/c1-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)20-16(21-18)13-6-5-9-22(13)4/h5-6,9,11,16,21H,7-8,10H2,1-4H3,(H,20,23)
InChIKeyZSTBQKWZKLTCTE-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.09
Rot. Bonds1

About 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 667375) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID667375
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1
InChIInChI=1S/C19H25N3OS/c1-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)20-16(21-18)13-6-5-9-22(13)4/h5-6,9,11,16,21H,7-8,10H2,1-4H3,(H,20,23)
InChIKeyZSTBQKWZKLTCTE-UHFFFAOYSA-N
XLogP4.09
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 667375) is 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1cccc1C1NC(=O)c2c(sc3c2CCC(C(C)(C)C)C3)N1.
What is the InChIKey of 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZSTBQKWZKLTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-19(2,3)11-7-8-12-14(10-11)24-18-15(12)17(23)20-16(21-18)13-6-5-9-22(13)4/h5-6,9,11,16,21H,7-8,10H2,1-4H3,(H,20,23).
What are the key properties of 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 343.50 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(1-methylpyrrol-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 667375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).